Bugfix: initial version of dftbplus.ini

* The initial version of dftbplus.ini was not generated correctly if it was
  missing. This caused a crash when running DFTB+.

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.7.29 -- Bugfix: initial version of dftbplus.ini
+ * The initial version of dftbplus.ini was not generated correctly if it was
+ missing. This caused a crash when running DFTB+.
+
 2024.4.24 -- Finalized support for Docker containers
  * Fixed issues and tested running in containers.
  * Add CI to make a Docker image for DFTB+

dftbplus_step/dftbplus.py

@@ -8,6 +8,7 @@
 import importlib
 import json
 import logging
+import os
 from pathlib import Path
 import pprint # noqa: F401
 import shutil
@@ -491,14 +492,19 @@ def get_exe_config(self):
  ini_dir = Path(self.global_options["root"]).expanduser()
  path = ini_dir / "dftbplus.ini"
 
- if path.exists():
- full_config.read(ini_dir / "dftbplus.ini")
-
- # If the section we need doesn't exists, get the default
- if not path.exists() or executor_type not in full_config:
+ # If the config file doesn't exists, get the default
+ if not path.exists():
  resources = importlib.resources.files("dftbplus_step") / "data"
  ini_text = (resources / "dftbplus.ini").read_text()
- full_config.read_string(ini_text)
+ txt_config = seamm_util.Configuration(path)
+ txt_config.from_string(ini_text)
+
+ # Work out the conda info needed
+ txt_config.set_value("local", "conda", os.environ["CONDA_EXE"])
+ txt_config.set_value("local", "conda-environment", "seamm-dftbplus")
+ txt_config.save()
+
+ full_config.read(ini_dir / "dftbplus.ini")
 
  # Getting desperate! Look for an executable in the path
  if executor_type not in full_config:
@@ -510,17 +516,12 @@ def get_exe_config(self):
  "in the path!"
  )
  else:
- full_config[executor_type] = {
- "installation": "local",
- "code": str(path),
- }
-
- # If the ini file does not exist, write it out!
- if not path.exists():
- with path.open("w") as fd:
- full_config.write(fd)
- printer.normal(f"Wrote the DFTB+ configuration file to {path}")
- printer.normal("")
+ txt_config = seamm_util.Configuration(path)
+ txt_config.add_section(executor_type)
+ txt_config.set_value(executor_type, "installation", "local")
+ txt_config.set_value(executor_type, "code", str(path))
+ txt_config.save()
+ full_config.read(ini_dir / "dftbplus.ini")
 
  self._exe_config = dict(full_config.items(executor_type))
  # Use the matching version of the seamm-dftbplus image by default.